(2R,4R)-3-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxypentane-1,2,4,5-tetrol

Details

• Internal ID: 80a909b6-6d01-4040-958d-e41eb343913b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,4R)-3-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxypentane-1,2,4,5-tetrol
• InChI: InChI=1S/C11H22O10/c12-1-4(15)9(5(16)2-13)20-11-8(19)7(18)10(21-11)6(17)3-14/h4-19H,1-3H2/t4-,5-,6-,7-,8-,10+,11-/m1/s1
• InChI Key: VRUOTYGNKCHBJA-GRKSLAKBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₂O₁₀
• Molecular Weight: 314.29 g/mol
• Exact Mass: 314.12129689 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: -4.60
• Atomic LogP (AlogP): -5.12
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7997	79.97%
Caco-2	-	0.9204	92.04%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5994	59.94%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9582	95.82%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9771	97.71%
P-glycoprotein inhibitior	-	0.9164	91.64%
P-glycoprotein substrate	-	0.9418	94.18%
CYP3A4 substrate	-	0.5454	54.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8378	83.78%
CYP3A4 inhibition	-	0.9683	96.83%
CYP2C9 inhibition	-	0.9357	93.57%
CYP2C19 inhibition	-	0.9028	90.28%
CYP2D6 inhibition	-	0.9326	93.26%
CYP1A2 inhibition	-	0.8911	89.11%
CYP2C8 inhibition	-	0.9382	93.82%
CYP inhibitory promiscuity	-	0.9243	92.43%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6964	69.64%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9644	96.44%
Skin irritation	-	0.8126	81.26%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5266	52.66%
Micronuclear	-	0.9226	92.26%
Hepatotoxicity	-	0.6822	68.22%
skin sensitisation	-	0.9302	93.02%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.4536	45.36%
Acute Oral Toxicity (c)	IV	0.6286	62.86%
Estrogen receptor binding	-	0.8479	84.79%
Androgen receptor binding	-	0.7717	77.17%
Thyroid receptor binding	-	0.4895	48.95%
Glucocorticoid receptor binding	-	0.7942	79.42%
Aromatase binding	+	0.5388	53.88%
PPAR gamma	-	0.6004	60.04%
Honey bee toxicity	-	0.8201	82.01%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8134	81.34%
Fish aquatic toxicity	-	0.8844	88.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.94%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.90%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.91%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.13%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.01%	97.21%
CHEMBL2581	P07339	Cathepsin D	86.28%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.87%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.62%	95.89%
CHEMBL3589	P55263	Adenosine kinase	83.09%	98.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.54%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.34%	86.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101939804
• LOTUS: LTS0034311
• wikiData: Q105291978